Materials Data on ZnCuO2 by Materials Project

CuZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.19 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (2.08 Å) Cu–O bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ZnO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There is one shorter (1.97 Å) and three longer (2.00 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There is one shorter (1.97 Å) and three longer (2.00 Å) Zn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Zn2+ atom to form distorted OZnCu3 tetrahedra that share corners with two equivalent OZnCu3 tetrahedra, corners with four OZn3Cu2 trigonal bipyramids, and an edgeedge with one OZn3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three Cu2+ and one Zn2+ atom to form distorted OZnCu3 tetrahedra that share corners with two equivalent OZnCu3 tetrahedra, corners with four OZn3Cu2 trigonal bipyramids, and an edgeedge with one OZn3Cu2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Cu2+ and three Zn2+ atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with four OZnCu3 tetrahedra, an edgeedge with one OZnCu3 tetrahedra, and edges with two equivalent OZn3Cu2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cu2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Cu2+ and three Zn2+ atoms to form distorted OZn3Cu2 trigonal bipyramids that share corners with four OZnCu3 tetrahedra, an edgeedge with one OZnCu3 tetrahedra, and edges with two equivalent OZn3Cu2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cu2+ and three Zn2+ atoms.

CuZnO₂晶体属于三斜晶系P1空间群（triclinic P1 space group），其结构为三维骨架结构。该体系存在4个不等价的Cu²⁺（Cu2+）位点。在第一个Cu²⁺位点中，Cu²⁺以类矩形跷跷板配位几何与4个O²⁻（O2-）原子成键，Cu-O键长分布范围为1.90~2.08 Å。在第二个Cu²⁺位点中，Cu²⁺与5个O²⁻原子配位形成畸变的CuO₅三角双锥（CuO5 trigonal bipyramids），该结构分别与4个ZnO₄四面体（ZnO4 tetrahedra）共享顶点、与2个等价的ZnO₅三角双锥共享顶点、与1个ZnO₄四面体共享一条边、与2个等价的CuO₅三角双锥共享多条边，还与1个ZnO₅三角双锥共享一个面；其Cu-O键长分布范围为2.01~2.19 Å。在第三个Cu²⁺位点中，Cu²⁺与5个O²⁻原子配位形成畸变的CuO₅三角双锥，该结构的配位连接方式与第二个Cu²⁺位点一致，其Cu-O键长分布范围为2.00~2.18 Å。在第四个Cu²⁺位点中，Cu²⁺以类矩形跷跷板配位几何与4个O²⁻原子成键，存在2条较短的Cu-O键（键长1.90 Å）与2条较长的Cu-O键（键长2.08 Å）。该体系存在4个不等价的Zn²⁺（Zn2+）位点。在第一个Zn²⁺位点中，Zn²⁺与5个O²⁻原子配位形成ZnO₅三角双锥（ZnO5 trigonal bipyramids），该结构分别与4个ZnO₄四面体共享顶点、与2个等价的CuO₅三角双锥共享顶点、与2个等价的ZnO₅三角双锥共享多条边，还与1个CuO₅三角双锥共享一个面；其Zn-O键长分布范围为2.04~2.11 Å。第二个Zn²⁺位点的配位环境与第一个Zn²⁺位点一致，Zn-O键长分布范围同样为2.04~2.11 Å。在第三个Zn²⁺位点中，Zn²⁺与4个O²⁻原子配位形成ZnO₄四面体（ZnO4 tetrahedra），该结构分别与2个等价的ZnO₄四面体共享顶点、与4个CuO₅三角双锥共享顶点、与4个ZnO₅三角双锥共享顶点，还与1个CuO₅三角双锥共享一条边；其Zn-O键长存在1条较短键（键长1.97 Å）与3条较长键（键长2.00 Å）。第四个Zn²⁺位点的配位环境与第三个Zn²⁺位点一致，Zn-O键长同样为1条较短键（键长1.97 Å）与3条较长键（键长2.00 Å）。该体系存在8个不等价的O²⁻（O2-）位点。在第一个O²⁻位点中，O²⁻分别与3个Cu²⁺和1个Zn²⁺原子成键，形成畸变的OZnCu₃四面体，该结构分别与2个等价的OZnCu₃四面体共享顶点、与4个OZn₃Cu₂三角双锥共享顶点，还与1个OZn₃Cu₂三角双锥共享一条边。在第二个O²⁻位点中，O²⁻以类矩形跷跷板配位几何与2个等价的Cu²⁺和2个等价的Zn²⁺原子成键。第三个O²⁻位点的配位环境与第二个O²⁻位点一致。第四个O²⁻位点的配位环境与第一个O²⁻位点一致。在第五个O²⁻位点中，O²⁻分别与2个等价的Cu²⁺和3个Zn²⁺原子成键，形成畸变的OZn₃Cu₂三角双锥，该结构分别与4个OZnCu₃四面体共享顶点、与1个OZnCu₃四面体共享一条边，还与2个等价的OZn₃Cu₂三角双锥共享多条边。在第六个O²⁻位点中，O²⁻以五配位几何与2个等价的Cu²⁺和3个Zn²⁺原子成键。第七个O²⁻位点的配位环境与第五个O²⁻位点一致。第八个O²⁻位点的配位环境与第六个O²⁻位点一致。

搜集汇总

背景与挑战

背景概述

该数据集详细描述了ZnCuO2的晶体结构，属于三斜晶系P1空间群，包含四个不等价的Cu2+位点和四个不等价的Zn2+位点，其中Cu2+和Zn2+分别以矩形跷跷板状、三角双锥和四面体等几何形式配位，键长范围在1.90-2.19 Å之间。数据集还提供了八个不等价O2-位点的配位信息，突出了原子间的复杂相互作用和结构细节，适用于材料科学领域的原子级分析和应用研究。